CID 5278362

(2s)-n-[(1s,2r)-3-[(4-acetylphenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-methyl-propyl]-3-methyl-2-[3-[(2-methylthiazol-4-yl)methyl]-2-oxo-imidazolidin-1-yl]butanamide

Structural Information

Molecular Formula
C36H49N5O5S2
SMILES
CC1=NC(=CS1)CN2CCN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@H](C)CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)C(=O)C
InChI
InChI=1S/C36H49N5O5S2/c1-24(2)20-40(48(45,46)32-15-13-30(14-16-32)27(6)42)21-26(5)33(19-29-11-9-8-10-12-29)38-35(43)34(25(3)4)41-18-17-39(36(41)44)22-31-23-47-28(7)37-31/h8-16,23-26,33-34H,17-22H2,1-7H3,(H,38,43)/t26-,33+,34+/m1/s1
InChIKey
IEQZVZGMZOIIQL-VECIQGBVSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-acetylphenyl)sulfonyl-(2-methylpropyl)amino]-3-methyl-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.3175 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.32478 259.7
[M+Na]+ 718.30672 256.6
[M-H]- 694.31022 268.3
[M+NH4]+ 713.35132 257.8
[M+K]+ 734.28066 254.4
[M+H-H2O]+ 678.31476 251.7
[M+HCOO]- 740.31570 260.5
[M+CH3COO]- 754.33135 281.1
[M+Na-2H]- 716.29217 249.8
[M]+ 695.31695 265.8
[M]- 695.31805 265.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.